REMARK Name = BDB063140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.272 1.730 1.591 0.00 0.00 +0.073 A ATOM 2 C LIG 1 0.204 0.462 1.373 0.00 0.00 +0.129 A ATOM 3 N LIG 1 1.491 0.196 1.063 0.00 0.00 -0.222 NA ATOM 4 C LIG 1 2.349 1.228 1.001 0.00 0.00 +0.222 A ATOM 5 N LIG 1 1.974 2.500 1.238 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 0.674 2.724 1.542 0.00 0.00 +0.129 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.004 -0.052 -1.083 0.00 0.00 +0.403 C ATOM 8 N LIG 1 -5.004 0.545 -0.342 0.00 0.00 -0.264 N ATOM 9 C LIG 1 -5.079 0.696 1.113 0.00 0.00 +0.130 C ATOM 10 C LIG 1 -4.073 1.716 1.658 0.00 0.00 +0.127 C ATOM 11 N LIG 1 -2.700 1.459 1.206 0.00 0.00 -0.294 N ATOM 12 C LIG 1 -1.664 2.031 1.940 0.00 0.00 +0.250 C ATOM 13 O LIG 1 -1.855 2.793 2.885 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -2.550 0.874 -0.138 0.00 0.00 +0.127 C ATOM 15 C LIG 1 -3.804 1.040 -1.009 0.00 0.00 +0.130 C ATOM 16 O LIG 1 -5.966 -0.165 -2.300 0.00 0.00 -0.226 OA BRANCH 7 17 ATOM 17 O LIG 1 -7.016 -0.500 -0.296 0.00 0.00 -0.445 OA BRANCH 17 19 ATOM 18 C LIG 1 -8.948 -0.230 -1.801 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.171 -1.165 -0.868 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -9.060 -1.502 0.339 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -7.776 -2.472 -1.563 0.00 0.00 +0.055 C ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 1 12 BRANCH 4 22 ATOM 22 N LIG 1 3.679 1.057 0.689 0.00 0.00 -0.253 N ATOM 23 H LIG 1 4.209 1.909 0.713 0.00 0.00 +0.158 HD BRANCH 22 24 ATOM 24 C LIG 1 4.433 -0.061 0.409 0.00 0.00 +0.222 A ATOM 25 N LIG 1 5.740 0.172 0.184 0.00 0.00 -0.211 NA ATOM 26 C LIG 1 6.556 -0.881 -0.090 0.00 0.00 +0.111 A ATOM 27 C LIG 1 6.061 -2.168 -0.156 0.00 0.00 +0.167 A ATOM 28 F LIG 1 6.818 -3.233 -0.451 0.00 0.00 -0.202 F ATOM 29 C LIG 1 4.719 -2.316 0.078 0.00 0.00 +0.155 A ATOM 30 N LIG 1 3.896 -1.288 0.360 0.00 0.00 -0.220 NA BRANCH 26 31 ATOM 31 C LIG 1 7.976 -0.534 -0.314 0.00 0.00 +0.005 A ATOM 32 C LIG 1 9.024 -1.402 0.054 0.00 0.00 +0.039 A ATOM 33 C LIG 1 10.376 -1.055 -0.161 0.00 0.00 +0.079 A ATOM 34 C LIG 1 10.669 0.177 -0.747 0.00 0.00 +0.039 A ATOM 35 S LIG 1 12.378 0.340 -0.889 0.00 0.00 -0.075 S ATOM 36 C LIG 1 12.574 -1.203 -0.174 0.00 0.00 +0.157 A ATOM 37 C LIG 1 9.659 1.072 -1.122 0.00 0.00 +0.018 A ATOM 38 N LIG 1 11.474 -1.835 0.164 0.00 0.00 -0.247 NA ATOM 39 C LIG 1 8.327 0.697 -0.894 0.00 0.00 +0.011 A ENDBRANCH 26 31 ENDBRANCH 22 24 ENDBRANCH 4 22 TORSDOF 6